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PUBCHEM-ZINC06293249

 MMsINC code: MMs03660750
Type: Neutral
Formula: C6H8O8S
SMILES:   S(OC1COC(=CC1O)C(O)=O)(O)(=O)=O
InChI:   InChI=1/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=10.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.188 g/mol  logS: -0.40002  SlogP: -2.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119875  Sterimol/B1: 2.44142  Sterimol/B2: 2.76547  Sterimol/B3: 4.13843
  Sterimol/B4: 5.13221  Sterimol/L: 12.3305 
 
 Surface and Volume Properties
  Accessible surface: 381.671  Positive charged surface: 208.197  Negative charged surface: 173.474  Volume: 167.25
  Hydrophobic surface: 86.7783  Hydrophilic surface: 294.8927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03660751
PUBCHEM-ZINC06293249